Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions

Please use this identifier to cite or link to this item: http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/3317

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DC Field	Value	Language
dc.contributor.author	Manohar, Prashant Uday	-
dc.date.accessioned	2021-11-11T10:56:01Z	-
dc.date.available	2021-11-11T10:56:01Z	-
dc.date.issued	2019-09	-
dc.identifier.uri	https://www.sciencedirect.com/science/article/pii/S0009261419304671?via%3Dihub	-
dc.identifier.uri	http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3317	-
dc.description.abstract	We present dipole moments and dipole polarizabilities of doublet radicals computed analytically using constrained variational approach (CVA) based Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method with single and double substitutions (SD) after Cholesky decomposition (CD) of electron repulsion integrals (ERI’s) in molecular orbital (MO) basis. We present our results computed with CD tolerance of and and test their accuracy by comparing them with the ones obtained by the conventional CVA-FSMRCCSD.	en_US
dc.language.iso	en	en_US
dc.publisher	Elsiever	en_US
dc.subject	Chemistry	en_US
dc.subject	Dipole polarizabilities	en_US
dc.subject	Fock-space	en_US
dc.title	Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions	en_US
dc.type	Article	en_US
Appears in Collections:	Department of Chemistry

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